Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Meta-analysis: 1Reference: 1Target: 12Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26664
- Core Entity Id
- 32827
- Source Entity Count
- 1
- Preferred Name
- Morkit
- Name En
- Pubchem Id
- 6780
- Smiles Canonical
- C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O
- Molecular Formula
- C14H8O2
- Molecular Weight
- 208.2160
- Inchikey
- RZVHIXYEVGDQDX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O
- Cas Id
- 84-65-1
- Ob Score
- 56.1009
- Mol Logp
- 2.4620
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5680
- Polar Surface Area
- 34.1400
- Molecular Volume
- 152.2900
- Alogp
- 2.8080
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Morkit
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Morkit
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Morkit
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Morkit
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
030MS0JBDO
Role
alias
Source
TCMBank
Preferred
No
Name
45327_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
790240-52-7
Role
alias
Source
TCMBank
Preferred
No
Name
84-65-1
Role
alias
Source
TCMBank
Preferred
No
Name
84-65-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
84-65-1
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Anthracendion
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Anthracenedione
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Anthracenedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Anthracenedione
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Anthrachinon
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Anthrachinon [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Anthraguinone
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Anthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Anthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Anthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Dioxoanthracene
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Dioxoanthracene
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Dioxoanthracene
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-anthrachinoe
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-dihydro-9,10-dioxoanthracene
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-dihydroanthracene-9,10-dione
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
A0502
Role
alias
Source
TCMBank
Preferred
No
Name
A90004_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
AB-131/40003277
Role
alias
Source
TCMBank
Preferred
No
Name
AC-12719
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1NAG
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6JY1
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-209pw0
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-09073
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-001365
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-45864
Role
alias
Source
TCMBank
Preferred
No
Name
AK117080
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000282964
Role
alias
Source
TCMBank
Preferred
No
Name
AN-24075
Role
alias
Source
TCMBank
Preferred
No
Name
ANTHRAQUINONE
Role
alias
Source
HERB_v2
Preferred
No
Name
ANTHRAQUINONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
ANTHRAQUINONE
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-37822
Role
alias
Source
TCMBank
Preferred
No
Name
Anthracene, 9,10-dihydro-9,10-dioxo-
Role
alias
Source
TCMBank
Preferred
No
Name
Anthracene,10-dihydro-9,10-dioxo-
Role
alias
Source
TCMBank
Preferred
No
Name
Anthracene-9,10-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
Anthracenequinone
Role
alias
Source
TCMBank
Preferred
No
Name
Anthrachinon
Role
alias
Source
TCMBank
Preferred
No
Name
Anthradione
Role
alias
Source
HERB_v2
Preferred
No
Name
Anthradione
Role
alias
Source
TCMBank
Preferred
No
Name
Anthradione
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anthrapel
Role
alias
Source
TCMBank
Preferred
No
Name
Anthraquinone 100 microg/mL in Acetonitrile
Role
alias
Source
TCMBank
Preferred
No
Name
Anthraquinone [BSI:ISO]
Role
alias
Source
TCMBank
Preferred
No
Name
Anthraquinone, 97%
Role
alias
Source
TCMBank
Preferred
No
Name
Anthraquinone, PESTANAL(R), analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Anthraquinone, Vetec(TM) reagent grade, 97%
Role
alias
Source
TCMBank
Preferred
No
Name
Anthraquinone, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Anthraquinone, purum, >=99.0% (HPLC)
Role
alias
Source
TCMBank
Preferred
No
Name
Az-Q
Role
alias
Source
TCMBank
Preferred
No
Name
BBL003001
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50094892
Role
alias
Source
TCMBank
Preferred
No
Name
BG01517201
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_003141
Role
alias
Source
TCMBank
Preferred
No
Name
Bis-alkylamino anthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
C16207
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-84-65-1
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-39966
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 649
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:40448
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL55659
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 052A
Role
alias
Source
TCMBank
Preferred
No
Name
Corbit
Role
alias
Source
itcmdb_public
Preferred
No
Name
Corbit
Role
alias
Source
HERB_v2
Preferred
No
Name
Corbit
Role
alias
Source
TCMBank
Preferred
No
Name
D0L5LN
Role
alias
Source
TCMBank
Preferred
No
Name
DB-005409
Role
alias
Source
TCMBank
Preferred
No
Name
DS-4810
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_95
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_20095
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_75364
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID3020095
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006741
Role
alias
Source
TCMBank
Preferred
No
Name
EC 201-549-0
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 201-549-0
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 122701
Role
alias
Source
TCMBank
Preferred
No
Name
Epitope ID:116191
Role
alias
Source
TCMBank
Preferred
No
Name
F0001-2133
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0622417
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1921J14
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 2074
Role
alias
Source
TCMBank
Preferred
No
Name
Hoelite
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hoelite
Role
alias
Source
HERB_v2
Preferred
No
Name
Hoelite
Role
alias
Source
TCMBank
Preferred
No
Name
I14-1219
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8
Role
alias
Source
TCMBank
Preferred
No
Name
K513
Role
alias
Source
TCMBank
Preferred
No
Name
KB-74706
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001685
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_002007
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004575
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_007143
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002641
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001374
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_002007
Role
alias
Source
TCMBank
Preferred
No
Name
KSC362C5J
Role
alias
Source
TCMBank
Preferred
No
Name
LS-1837
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-4655011423
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00001188
Role
alias
Source
TCMBank
Preferred
No
Name
Melting point standard 283-286 inverted exclamation markaC
Role
alias
Source
TCMBank
Preferred
No
Name
Melting point standard 283-286C, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-783-170
Role
alias
Source
TCMBank
Preferred
No
Name
Morkie
Role
alias
Source
TCMBank
Preferred
No
Name
Morkit
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094960-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094960-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094960-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094960-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094960-06
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 7957
Role
alias
Source
TCMBank
Preferred
No
Name
PS926_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
RP26414
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-031315
Role
alias
Source
TCMBank
Preferred
No
Name
RZVHIXYEVGDQDX-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
SBB060613
Role
alias
Source
TCMBank
Preferred
No
Name
SC-46775
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL14943
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000330
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1502103
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000944707
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000944707-1
Role
alias
Source
TCMBank
Preferred
No
Name
ST24024605
Role
alias
Source
TCMBank
Preferred
No
Name
ST50410412
Role
alias
Source
TCMBank
Preferred
No
Name
ST5410412
Role
alias
Source
TCMBank
Preferred
No
Name
STK398385
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000645
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000405
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001501
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_000907
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001897
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001527
Role
alias
Source
TCMBank
Preferred
No
Name
T8216
Role
alias
Source
TCMBank
Preferred
No
Name
TR-031315
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0074021
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_111369
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_111369_1
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-030MS0JBDO
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC03847491
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC3847491
Role
alias
Source
TCMBank
Preferred
No
Name
anthra-9,10-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
anthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
anthracene-9,10-dione
Role
alias
Source
TCMBank
Preferred
No
Name
anthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anthraquinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
anthraquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
虎杖;决明子;罗布麻;膜质脚骨脆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
决明; HU ZHANG; LUO BU MA; MO ZHI JIAO GU CUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cassia Seed; Japanese Fleeceflower; Dogbane; Membranous Casearia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.清热泻火药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
030MS0JBDO45327_RIEDEL790240-52-784-65-19,10-Anthracendion9,10-Anthracenedione9,10-Anthrachinon9,10-Anthrachinon [Czech]9,10-Anthraguinone9,10-Anthraquinone9,10-Dioxoanthracene9,10-anthrachinoe9,10-dihydro-9,10-dioxoanthracene9,10-dihydroanthracene-9,10-dione9,10-quinoneA0502A90004_ALDRICHAB-131/40003277AC-12719AC1L1NAGAC1Q6JY1ACMC-209pw0AI3-09073AIDS-001365AJ-45864AK117080AKOS000282964AN-24075ANTHRAQUINONEANW-37822Anthracene, 9,10-dihydro-9,10-dioxo-Anthracene,10-dihydro-9,10-dioxo-Anthracene-9,10-quinoneAnthracenequinoneAnthrachinonAnthradioneAnthrapelAnthraquinone 100 microg/mL in AcetonitrileAnthraquinone [BSI:ISO]Anthraquinone, 97%Anthraquinone, PESTANAL(R), analytical standardAnthraquinone, Vetec(TM) reagent grade, 97%Anthraquinone, analytical standardAnthraquinone, purum, >=99.0% (HPLC)Az-QBBL003001BDBM50094892BG01517201BSPBio_003141Bis-alkylamino anthraquinoneC16207CAS-84-65-1CCG-39966CCRIS 649CHEBI:40448CHEMBL55659Caswell No. 052ACorbitD0L5LNDB-005409DS-4810DSSTox_CID_95DSSTox_GSID_20095DSSTox_RID_75364DTXSID3020095DivK1c_006741EC 201-549-0EINECS 201-549-0EPA Pesticide Chemical Code 122701Epitope ID:116191F0001-2133FT-0622417HMS1921J14HSDB 2074HoeliteI14-1219InChI=1/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8K513KB-74706KBio1_001685KBio2_002007KBio2_004575KBio2_007143KBio3_002641KBioGR_001374KBioSS_002007KSC362C5JLS-1837MCULE-4655011423MFCD00001188Melting point standard 283-286 inverted exclamation markaCMelting point standard 283-286C, analytical standardMolPort-001-783-170MorkieNCGC00094960-01NCGC00094960-02NCGC00094960-03NCGC00094960-04NCGC00094960-06NSC 7957PS926_SUPELCORP26414RTR-031315RZVHIXYEVGDQDX-UHFFFAOYSA-NSBB060613SC-46775SCHEMBL14943SPBio_000330SPECTRUM1502103SR-01000944707SR-01000944707-1ST24024605ST50410412ST5410412STK398385SpecPlus_000645Spectrum2_000405Spectrum3_001501Spectrum4_000907Spectrum5_001897Spectrum_001527T8216TR-031315TRA0074021Tox21_111369Tox21_111369_1UNII-030MS0JBDOZINC03847491ZINC3847491anthra-9,10-quinoneanthracene-9,10-dione虎杖;决明子;罗布麻;膜质脚骨脆决明; HU ZHANG; LUO BU MA; MO ZHI JIAO GU CUICassia Seed; Japanese Fleeceflower; Dogbane; Membranous Casearia*2.清热药(64-64)heat-clearing medicinal1.清热泻火药(13-13)heat-clearing and fire-purging medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
84-65-1
Hit
C0912
Herb
HBIN016293HBIN035760
Npass
NPC19256
Tcmid
1367
Tcmsp
MOL006469
Sym Map
SMIT08079SMIT14323
Pub Chem
6780
Tcmbank
TCMBANKIN058388TCMBANKIN054173
Etcm Ingredient
Anthraquinone
Itcmdb Generated
ITX-INGREDIENT-B0EF7BB3D186ITX-INGREDIENT-D3C02C311113
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.25
Jx
2.31612
Jy
2.35941
Bic
0.47867
Cic
1.75
Phi
1.77163
Sic
0.5625
Log D
2.808
Sc 0
16
Sc 1
18
Sc 2
26
Type
Other ingredients
Alog P
2.808
Chi 0
11.121
Chi 1
7.78769
Chi 2
6.94256
In Ch I
InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H
Mol Wt
208.216
Pmi X
69.113
Cas Id
84-65-1
Energy
24.82
Sc 3 C
6
Sc 3 P
38
Smiles
C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O
Zagreb
88
37 Flag
37
Chi 3 C
0.92923
Chi 3 P
6.4511
Chi V 0
8.43529
Chi V 1
5.06294
Chi V 2
3.74941
C Count
14
Kappa 1
11.1111
Kappa 2
4.34911
Kappa 3
1.76454
Mol Log P
2.462000000000001
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
61.151
Chi 3 Ch
0
Dipole X
-0.06976
Dipole Y
-0.0402
Dipole Z
-0.00011
Iac Mean
1.28067
In Ch Ikey
RZVHIXYEVGDQDX-UHFFFAOYSA-N
Is Chiral
0
Ob Score
56.10092256.1009221656.101
Suppress
0
Tcm Name
虎杖;决明子;罗布麻;膜质脚骨脆
Admet Bbb
0.166
Chi V 3 C
0.39073
Chi V 3 P
2.83263
Es Sum D O
24.202
Es Sum T N
0
E Adj Equ
205.899
E Adj Mag
296.423
Hba Count
2
Hbd Count
0
Iac Total
30.7361
Jurs Rasa
0.7894
Jurs Rncg
0.28173
Jurs Rncs
10.5049
Jurs Rpcg
0.37115
Jurs Rpcs
2.9582
Jurs Rpsa
0.21059
Jurs Sasa
356.139
Jurs Tasa
281.137
Jurs Tpsa
75.0023
Num Atoms
16
Num Bonds
18
Num Rings
3
Shadow Xy
59.9805
Shadow Xz
30.1424
Shadow Yz
22.1188
Shadow Nu
3.16789
Tcm Name2
决明; HU ZHANG; LUO BU MA; MO ZHI JIAO GU CUI
V Adj Equ
149.984
V Adj Mag
186.117
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/决明子/决明/structure/anthraquinone.mol2
Chi V 3 Ch
0
Dipole Mag
0.0805
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.03851
Kappa 2 Am
3.13615
Kappa 3 Am
1.1685
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
13.902
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.023
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.129
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-283.198
Jurs Dpsa 3
39.1936
Jurs Fnsa 1
0.89759
Jurs Fnsa 2
-0.91926
Jurs Fnsa 3
-0.09976
Jurs Fpsa 1
0.1024
Jurs Fpsa 2
0.05353
Jurs Fpsa 3
0.01029
Jurs Pnsa 1
319.668
Jurs Pnsa 2
-327.383
Jurs Pnsa 3
-35.5255
Jurs Ppsa 1
36.4705
Jurs Ppsa 3
3.66806
Jurs Wnsa 1
113.846
Jurs Wnsa 2
-116.594
Jurs Wnsa 3
-12.652
Jurs Wpsa 1
12.9885
Jurs Wpsa 3
1.30633
Num Pi Bonds
0
Tcm Name En
Cassia Seed; Japanese Fleeceflower; Dogbane; Membranous Casearia*
Level1 Name
2.清热药(64-64)
Level2 Name
1.清热泻火药(13-13)
Admet Psa 2 D
34.601
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
2.808
Admet Ext Ppb
2.61407
Drug Likeness
0.568
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
16
Organic Count
16
Rad Of Gyration
2.50967
Shadow Xyfrac
0.66578
Shadow Xzfrac
0.82304
Shadow Yzfrac
0.77777
Strain Energy
27.74
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
208.052
Molecular Sasa
372.342
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7712
Shadow Ylength
8.364
Shadow Zlength
3.4001
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and fire-purging medicinal
Admet Bbb Level
1
Isomeric Smiles
C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O
Molecular Savol
334.6
Molecule Weight
208.22
Num Atom Classes
5
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.23886
Admet Solubility
-4.15
Canonical Smiles
C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O
Herb Alias Names
ANTHRAQUINONE84-65-1anthracene-9,10-dione9,10-Anthraquinone9,10-AnthracenedioneAnthradione9,10-DioxoanthraceneHoeliteCorbit
Minimized Energy
-2.92
Molecular Weight
208.050
Molecular Volume
152.29
Molecular Weight
208.21
Molecule Formula
C14H8O2
Num Macro Chains
0
Molecular Formula
C14H8O2
Molecular Formula
C14H8O2
Molecular Formula
C14H8O2
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
16
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
70.3297
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.355
Admet Ext Hepatotoxic
1.35637
Admet Unknown Alog P98
0
Molecular Surface Area
195.27
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
34.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.188
Admet Ext Ppb Applicability#Md
9.33299
Fda Maximum Daily Dose (Fdamdd)
0.375
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.44022
Admet Ext Ppb Applicability#Mdpvalue
0.987516
Molecular Fractional Polar Surface Area
0.174
Admet Ext Hepatotoxic Applicability#Md
7.67318
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.6107
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.951158
Quantitative Estimate Of Drug Likeness（Qed）
0.568